2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol

C15H16BrNO2 — CID 61390451

IUPAC2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNC1CCCc2occc21
InChIInChI=1S/C15H16BrNO2/c16-12-4-1-3-10(15(12)18)9-17-13-5-2-6-14-11(13)7-8-19-14/h1,3-4,7-8,13,17-18H,2,5-6,9H2
InChIKeyLYMSOHHPABGAEH-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.91
Rot. Bonds3

About 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol

2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol (PubChem CID 61390451) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
PubChem CID61390451
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNC1CCCc2occc21
InChIInChI=1S/C15H16BrNO2/c16-12-4-1-3-10(15(12)18)9-17-13-5-2-6-14-11(13)7-8-19-14/h1,3-4,7-8,13,17-18H,2,5-6,9H2
InChIKeyLYMSOHHPABGAEH-UHFFFAOYSA-N
XLogP3.91
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 54941936
N-[(2-bromo-5-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 66159670
N-[(2-bromo-5-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466407
N-[(2-ethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208241
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43583773
N-[(5-bromo-2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208223
N-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208228
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol
CID 43208224
N-[(4-bromo-3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 103581556
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43324022
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 80648522
2-[2-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenoxy]acetonitrile
CID 43435306

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol (CID 61390451) is 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol is Oc1c(Br)cccc1CNC1CCCc2occc21.
What is the InChIKey of 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol?
The InChIKey is LYMSOHHPABGAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c16-12-4-1-3-10(15(12)18)9-17-13-5-2-6-14-11(13)7-8-19-14/h1,3-4,7-8,13,17-18H,2,5-6,9H2.
What are the key properties of 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol?
2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol has a molecular weight of 322.20 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]phenol is sourced from PubChem (CID 61390451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).